Chemical Components in the PDB

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N7J : Summary

Code

N7J

One-letter code

X

Molecule name

(2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide

Systematic names

ProgramVersionName
ACDLabs 12.01 (2Z)-2-(hydroxyimino)-2,3-dihydro-1,3-benzoxazole-5-sulfonamide
OpenEye OEToolkits 2.0.7 2-hydroxyimino-3~{H}-1,3-benzoxazole-5-sulfonamide

Formula

C7 H7 N3 O4 S

Formal charge

0

Molecular weight

229.213 Da

SMILES

TypeProgramVersionDescriptor
SMILES ACDLabs 12.01 c1c(ccc2c1N/C(O2)=N/O)S(=O)(=O)N
SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2OC(Nc2c1)=NO
SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1S(=O)(=O)N)NC(=NO)O2
Canonical SMILES CACTVS 3.385 N[S](=O)(=O)c1ccc2OC(\Nc2c1)=N/O
Canonical SMILES OpenEye OEToolkits 2.0.7 c1cc2c(cc1S(=O)(=O)N)NC(=NO)O2

IUPAC InChI

InChI=1S/C7H7N3O4S/c8-15(12,13)4-1-2-6-5(3-4)9-7(10-11)14-6/h1-3,11H,(H,9,10)(H2,8,12,13)

IUPAC InChI key

LFVGWDIBDCWZBB-UHFFFAOYSA-N
N7J

wwPDB Information

Atom count

22 (15 without Hydrogen)

Polymer type

Bound ligand

Type description

NON-POLYMER

Type code

HETAIN

Is modified

No

Standard parent

Not Assigned

Defined at

2019-05-06

Last modified at

2020-05-01

Status

Released

Obsoleted

Not Assigned



N7J : Atoms of Molecule

Total Number of Atoms: 22
Record Atom Name Symbol PDB Name Stereochemistry Is Aromatic Is Leaving Atom Charge X-Coordinate Y-Coordinate Z-Coordinate
1 CAA C C1 N Y N 0 0.414 0.816 -0.057
2 CAB C C2 N Y N 0 -0.938 0.51 -0.03
3 NAK N N1 N N N 0 -2.092 1.296 -0.026
4 CAL C C3 N N N 0 -3.168 0.435 0.006
5 NAN N N2 N N N 0 -4.42 0.788 0.018
6 OAO O O1 N N N 0 -5.434 -0.2 0.052
7 OAM O O2 N N N 0 -2.709 -0.834 0.022
8 CAC C C4 N Y N 0 -1.353 -0.82 0.0
9 CAD C C5 N Y N 0 -0.406 -1.834 0.004
10 CAE C C6 N Y N 0 0.939 -1.522 -0.022
11 CAF C C7 N Y N 0 1.349 -0.201 -0.053
12 SAG S S1 N N N 0 3.068 0.186 -0.094
13 OAH O O3 N N N 0 3.723 -0.957 -0.627
14 OAI O O4 N N N 0 3.174 1.481 -0.669
15 NAJ N N3 N N N 0 3.576 0.327 1.476
16 H1 H H1 N N N 0 0.735 1.847 -0.085
17 H3 H H3 N N N 0 -6.332 0.157 0.059
18 H4 H H4 N N N 0 -0.721 -2.867 0.028
19 H5 H H5 N N N 0 1.675 -2.313 -0.019
20 H6 H H6 N N N 0 2.947 0.198 2.203
21 H7 H H7 N N N 0 4.503 0.539 1.668
22 H8 H H8 N N N 0 -2.13 2.265 -0.043



N7J : Chemical Bonds

Total Number of Bonds: 23
Record First Atom Second Atom First Element Second Element Bond Order Type Bond Length Bond Stereochemistry Is Aromatic
1 NAN OAO N O sing 1.42 N N
2 NAN CAL N C doub 1.3 Z N
3 CAL OAM C O sing 1.35 N N
4 CAL NAK C N sing 1.38 N N
5 OAM CAC O C sing 1.36 N N
6 NAK CAB N C sing 1.4 N N
7 CAC CAB C C doub 1.39 N Y
8 CAC CAD C C sing 1.39 N Y
9 CAB CAA C C sing 1.39 N Y
10 CAD CAE C C doub 1.38 N Y
11 CAA CAF C C doub 1.38 N Y
12 CAE CAF C C sing 1.38 N Y
13 CAF SAG C S sing 1.76 N N
14 NAJ SAG N S sing 1.66 N N
15 OAH SAG O S doub 1.42 N N
16 SAG OAI S O doub 1.42 N N
17 CAA H1 C H sing 1.08 N N
18 OAO H3 O H sing 0.97 N N
19 CAD H4 C H sing 1.08 N N
20 CAE H5 C H sing 1.08 N N
21 NAJ H6 N H sing 0.97 N N
22 NAJ H7 N H sing 0.97 N N
23 NAK H8 N H sing 0.97 N N



N7J : Used in PDB Entries

Total Number of PDB Entries: 2
Ligand Code PDB Entry ID Type Total Distinct
N7J 6ouk Open in New Window Bound ligand 2 1
N7J 6oum Open in New Window Bound ligand 1 1